N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C18H13FN2OS — CID 134035410

IUPACN-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(C#N)cc2)sc2cccc(F)c12
InChIInChI=1S/C18H13FN2OS/c1-11-16-14(19)3-2-4-15(16)23-17(11)18(22)21-10-13-7-5-12(9-20)6-8-13/h2-8H,10H2,1H3,(H,21,22)
InChIKeyOAAXVTKJNCLSDT-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.15
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 134035410) has the molecular formula C18H13FN2OS and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID134035410
Molecular FormulaC18H13FN2OS
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC NameN-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc(C#N)cc2)sc2cccc(F)c12
InChIInChI=1S/C18H13FN2OS/c1-11-16-14(19)3-2-4-15(16)23-17(11)18(22)21-10-13-7-5-12(9-20)6-8-13/h2-8H,10H2,1H3,(H,21,22)
InChIKeyOAAXVTKJNCLSDT-UHFFFAOYSA-N
XLogP4.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methoxy-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 50845886
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 37424239
4-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 41261795
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
3-chloro-N-[(4-cyanophenyl)methyl]-2-methylbenzamide
CID 107096765
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723279
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111485000
(4-cyano-2-methoxyphenyl) 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 28541963
3-chloro-N-[(4-cyanophenyl)methyl]-4-methylthiophene-2-carboxamide
CID 103401660
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 66004913

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 134035410) is N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCc2ccc(C#N)cc2)sc2cccc(F)c12.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is OAAXVTKJNCLSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS/c1-11-16-14(19)3-2-4-15(16)23-17(11)18(22)21-10-13-7-5-12(9-20)6-8-13/h2-8H,10H2,1H3,(H,21,22).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134035410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).